FMO DATABASE

FMODB ID: QVRKY

Calculation Name: 2E31-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2E31

Chain ID: A

ChEMBL ID:

UniProt ID: Q80UW2

Base Structure: X-ray

Registration Date: 2023-09-24

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptHSide
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	251
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3119208.441651
FMO2-HF: Nuclear repulsion	3019029.106398
FMO2-HF: Total energy	-100179.335253
FMO2-MP2: Total energy	-100474.343822

3D Structure

Snapshot

Ligand structure

Ligand Interaction

Ligand binding energy

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
N/A	N/A	N/A	N/A	N/A	N/A

Interactive mode: IFIE and PIEDA for fragment #1(A:47:ALA)

Summations of interaction energy for fragment #1(A:47:ALA)

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
-6.202	-3.52	-0.013	-1.252	-1.419	0.002

Interaction energy analysis for fragmet #1(A:47:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.001 / q_NPA : -0.003

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

| Total | > | ES | > | EX | >
| CT+mix | > | DI(MP2) | >

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

Sort

Graph Options

X Axis Label
Y Axis Max Y Axis Min
Display ES EX CT+mix DI(MP2)

frag_NumFragment number.	ChainChain species.	Res #Residue number.	RES3-letter code of amino acid residue, ligand and solvent molecule.	FCHARGEFormal charge [e].	q_MullikenFragment charge evaluated by Mulliken charge [e].	q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e].	DISTDistance from Ligand [Å].	TotalIFIE at MP2 level [kcal/mol].	ESElectro static interaction energy by PIEDA [kcal/mol].	EXExchange-repulsion energy by PIEDA [kcal/mol].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	A	49	GLU	-1	-0.905	-0.950	3.742	-4.151	-1.469	-0.013	-1.252	-1.419	0.002
4	A	50	TYR	0	-0.001	-0.001	6.282	0.240	0.240	0.000	0.000	0.000	0.000
5	A	51	LEU	0	-0.020	-0.015	9.857	0.128	0.128	0.000	0.000	0.000	0.000
6	A	52	ALA	0	0.047	0.011	9.521	-0.003	-0.003	0.000	0.000	0.000	0.000
7	A	53	GLU	-1	-0.938	-0.954	7.761	-2.062	-2.062	0.000	0.000	0.000	0.000
8	A	54	LEU	0	-0.066	-0.018	11.556	0.097	0.097	0.000	0.000	0.000	0.000
9	A	55	PRO	0	0.062	0.020	14.998	0.046	0.046	0.000	0.000	0.000	0.000
10	A	56	GLU	-1	-0.856	-0.950	17.784	-0.350	-0.350	0.000	0.000	0.000	0.000
11	A	57	PRO	0	0.028	0.013	19.935	0.012	0.012	0.000	0.000	0.000	0.000
12	A	58	LEU	0	-0.007	-0.011	19.570	0.020	0.020	0.000	0.000	0.000	0.000
13	A	59	LEU	0	-0.014	-0.004	16.061	0.000	0.000	0.000	0.000	0.000	0.000
14	A	60	LEU	0	0.045	0.015	19.290	0.023	0.023	0.000	0.000	0.000	0.000
15	A	61	ARG	1	0.780	0.867	22.845	0.274	0.274	0.000	0.000	0.000	0.000
16	A	62	VAL	0	-0.035	-0.011	18.722	0.014	0.014	0.000	0.000	0.000	0.000
17	A	63	LEU	0	0.003	-0.007	19.459	0.023	0.023	0.000	0.000	0.000	0.000
18	A	64	ALA	0	0.041	0.010	22.672	0.024	0.024	0.000	0.000	0.000	0.000
19	A	65	GLU	-1	-0.819	-0.876	24.918	-0.211	-0.211	0.000	0.000	0.000	0.000
20	A	66	LEU	0	-0.043	-0.007	21.448	0.013	0.013	0.000	0.000	0.000	0.000
21	A	67	PRO	0	0.009	0.000	26.153	0.007	0.007	0.000	0.000	0.000	0.000
22	A	68	ALA	0	0.036	0.020	28.048	-0.004	-0.004	0.000	0.000	0.000	0.000
23	A	69	THR	0	0.042	0.004	28.886	-0.003	-0.003	0.000	0.000	0.000	0.000
24	A	70	GLU	-1	-0.891	-0.946	24.993	-0.161	-0.161	0.000	0.000	0.000	0.000
25	A	71	LEU	0	-0.034	-0.025	23.393	-0.009	-0.009	0.000	0.000	0.000	0.000
26	A	72	VAL	0	0.027	-0.002	24.484	-0.009	-0.009	0.000	0.000	0.000	0.000
27	A	73	GLN	0	-0.030	-0.003	26.354	0.001	0.001	0.000	0.000	0.000	0.000
28	A	74	ALA	0	-0.014	-0.013	21.986	0.004	0.004	0.000	0.000	0.000	0.000
29	A	75	CYS	0	-0.025	-0.006	20.033	-0.017	-0.017	0.000	0.000	0.000	0.000
30	A	76	ARG	1	0.890	0.928	19.692	0.121	0.121	0.000	0.000	0.000	0.000
31	A	77	LEU	0	-0.036	-0.023	20.509	-0.002	-0.002	0.000	0.000	0.000	0.000
32	A	78	VAL	0	-0.051	0.009	14.610	0.004	0.004	0.000	0.000	0.000	0.000
33	A	79	CYS	0	-0.032	-0.011	13.724	-0.029	-0.029	0.000	0.000	0.000	0.000
34	A	80	LEU	0	0.050	0.005	15.748	0.011	0.011	0.000	0.000	0.000	0.000
35	A	81	ARG	1	0.931	0.980	14.257	0.643	0.643	0.000	0.000	0.000	0.000
36	A	82	TRP	0	0.027	-0.010	14.878	0.028	0.028	0.000	0.000	0.000	0.000
37	A	83	LYS	1	0.879	0.936	18.661	0.210	0.210	0.000	0.000	0.000	0.000
38	A	84	GLU	-1	-0.970	-0.977	20.644	-0.256	-0.256	0.000	0.000	0.000	0.000
39	A	85	LEU	0	-0.020	-0.006	19.239	0.011	0.011	0.000	0.000	0.000	0.000
40	A	86	VAL	0	-0.039	-0.016	22.365	0.018	0.018	0.000	0.000	0.000	0.000
41	A	87	ASP	-1	-0.807	-0.873	24.656	-0.152	-0.152	0.000	0.000	0.000	0.000
42	A	88	GLY	0	0.020	0.023	26.148	0.011	0.011	0.000	0.000	0.000	0.000
43	A	89	ALA	0	0.026	0.004	27.508	0.004	0.004	0.000	0.000	0.000	0.000
44	A	90	PRO	0	0.031	0.007	26.592	0.003	0.003	0.000	0.000	0.000	0.000
45	A	91	LEU	0	0.010	0.015	24.032	0.000	0.000	0.000	0.000	0.000	0.000
46	A	92	TRP	0	-0.027	-0.011	27.039	0.008	0.008	0.000	0.000	0.000	0.000
47	A	93	LEU	0	0.033	0.042	30.451	0.006	0.006	0.000	0.000	0.000	0.000
48	A	94	LEU	0	-0.017	-0.009	26.724	0.004	0.004	0.000	0.000	0.000	0.000
49	A	95	LYS	1	0.817	0.898	28.061	0.181	0.181	0.000	0.000	0.000	0.000
50	A	96	CYS	0	-0.044	-0.010	31.415	0.011	0.011	0.000	0.000	0.000	0.000
51	A	97	GLN	0	-0.008	-0.004	32.703	-0.003	-0.003	0.000	0.000	0.000	0.000
52	A	98	GLN	0	-0.028	-0.005	29.186	-0.009	-0.009	0.000	0.000	0.000	0.000
53	A	99	GLU	-1	-0.843	-0.890	32.835	-0.139	-0.139	0.000	0.000	0.000	0.000
54	A	100	GLY	0	-0.012	0.001	36.534	0.007	0.007	0.000	0.000	0.000	0.000
55	A	101	LEU	0	-0.029	-0.012	36.654	0.004	0.004	0.000	0.000	0.000	0.000
56	A	102	VAL	0	-0.022	0.000	37.303	0.003	0.003	0.000	0.000	0.000	0.000
57	A	103	PRO	0	0.012	0.028	40.085	0.002	0.002	0.000	0.000	0.000	0.000
58	A	104	GLU	-1	-0.889	-0.965	43.819	-0.096	-0.096	0.000	0.000	0.000	0.000
59	A	105	GLY	0	-0.092	-0.025	45.693	0.001	0.001	0.000	0.000	0.000	0.000
60	A	106	SER	0	-0.069	-0.029	41.946	0.001	0.001	0.000	0.000	0.000	0.000
61	A	107	ALA	0	-0.025	-0.020	39.688	0.000	0.000	0.000	0.000	0.000	0.000
62	A	108	ASP	-1	-0.942	-0.987	34.884	-0.147	-0.147	0.000	0.000	0.000	0.000
63	A	109	GLU	-1	-0.850	-0.937	35.594	-0.120	-0.120	0.000	0.000	0.000	0.000
64	A	110	GLU	-1	-1.018	-1.019	36.884	-0.105	-0.105	0.000	0.000	0.000	0.000
65	A	111	ARG	1	0.893	0.932	37.197	0.108	0.108	0.000	0.000	0.000	0.000
66	A	112	ASP	-1	-0.908	-0.938	36.727	-0.102	-0.102	0.000	0.000	0.000	0.000
67	A	113	HIS	0	0.074	0.017	31.056	-0.003	-0.003	0.000	0.000	0.000	0.000
68	A	114	TRP	0	0.048	0.027	32.880	0.001	0.001	0.000	0.000	0.000	0.000
69	A	115	GLN	0	-0.041	-0.019	29.067	0.009	0.009	0.000	0.000	0.000	0.000
70	A	116	GLN	0	0.010	0.027	32.967	0.004	0.004	0.000	0.000	0.000	0.000
71	A	117	PHE	0	0.073	0.032	36.361	0.003	0.003	0.000	0.000	0.000	0.000
72	A	118	TYR	0	-0.006	-0.034	33.376	0.005	0.005	0.000	0.000	0.000	0.000
73	A	119	PHE	0	-0.042	-0.031	31.414	0.003	0.003	0.000	0.000	0.000	0.000
74	A	120	LEU	0	0.023	0.013	36.810	0.004	0.004	0.000	0.000	0.000	0.000
75	A	121	SER	0	0.006	-0.010	39.128	0.005	0.005	0.000	0.000	0.000	0.000
76	A	122	LYS	1	0.799	0.892	35.466	0.122	0.122	0.000	0.000	0.000	0.000
77	A	123	ARG	1	0.830	0.904	35.725	0.093	0.093	0.000	0.000	0.000	0.000
78	A	124	ARG	1	0.819	0.915	41.408	0.074	0.074	0.000	0.000	0.000	0.000
79	A	125	ARG	1	0.776	0.867	43.346	0.065	0.065	0.000	0.000	0.000	0.000
80	A	126	ASN	0	0.031	0.004	47.482	0.001	0.001	0.000	0.000	0.000	0.000
81	A	127	LEU	0	-0.019	-0.019	46.845	0.000	0.000	0.000	0.000	0.000	0.000
82	A	128	LEU	0	-0.052	0.000	50.656	0.002	0.002	0.000	0.000	0.000	0.000
83	A	129	ARG	1	0.850	0.912	53.353	0.037	0.037	0.000	0.000	0.000	0.000
84	A	130	ASN	0	-0.002	0.010	54.973	0.000	0.000	0.000	0.000	0.000	0.000
85	A	131	PRO	0	0.029	0.016	56.255	0.002	0.002	0.000	0.000	0.000	0.000
86	A	132	CYS	0	-0.041	-0.031	59.086	0.000	0.000	0.000	0.000	0.000	0.000
87	A	133	GLY	0	0.010	0.012	61.544	0.001	0.001	0.000	0.000	0.000	0.000
88	A	134	GLU	-1	-0.864	-0.917	59.655	-0.035	-0.035	0.000	0.000	0.000	0.000
89	A	135	GLU	-1	-0.911	-0.951	57.177	-0.039	-0.039	0.000	0.000	0.000	0.000
90	A	136	ASP	-1	-0.895	-0.968	60.999	-0.028	-0.028	0.000	0.000	0.000	0.000
91	A	137	LEU	0	-0.042	-0.029	63.743	-0.001	-0.001	0.000	0.000	0.000	0.000
92	A	138	GLU	-1	-0.856	-0.913	57.197	-0.034	-0.034	0.000	0.000	0.000	0.000
93	A	139	GLY	0	-0.010	-0.031	57.163	-0.001	-0.001	0.000	0.000	0.000	0.000
94	A	140	TRP	0	-0.046	-0.011	57.866	-0.001	-0.001	0.000	0.000	0.000	0.000
95	A	141	SER	0	-0.058	-0.046	59.711	0.001	0.001	0.000	0.000	0.000	0.000
96	A	142	ASP	-1	-0.812	-0.908	61.616	-0.027	-0.027	0.000	0.000	0.000	0.000
97	A	143	VAL	0	-0.038	-0.013	64.307	0.000	0.000	0.000	0.000	0.000	0.000
98	A	144	GLU	-1	-0.905	-0.932	66.644	-0.023	-0.023	0.000	0.000	0.000	0.000
99	A	145	HIS	0	0.031	0.005	69.398	-0.001	-0.001	0.000	0.000	0.000	0.000
100	A	146	GLY	0	0.071	0.029	72.686	0.001	0.001	0.000	0.000	0.000	0.000
101	A	147	GLY	0	0.013	-0.010	75.720	0.000	0.000	0.000	0.000	0.000	0.000
102	A	148	ASP	-1	-0.811	-0.916	77.868	-0.019	-0.019	0.000	0.000	0.000	0.000
103	A	149	GLY	0	-0.022	-0.006	73.851	0.000	0.000	0.000	0.000	0.000	0.000
104	A	150	TRP	0	-0.021	-0.035	67.985	0.000	0.000	0.000	0.000	0.000	0.000
105	A	151	LYS	1	0.843	0.938	71.361	0.026	0.026	0.000	0.000	0.000	0.000
106	A	152	VAL	0	0.020	0.030	66.128	0.000	0.000	0.000	0.000	0.000	0.000
107	A	153	GLU	-1	-0.908	-0.941	69.102	-0.025	-0.025	0.000	0.000	0.000	0.000
108	A	154	GLU	-1	-0.837	-0.920	67.686	-0.032	-0.032	0.000	0.000	0.000	0.000
109	A	155	LEU	0	-0.051	0.004	65.998	0.001	0.001	0.000	0.000	0.000	0.000
110	A	156	PRO	0	-0.026	-0.013	69.937	0.000	0.000	0.000	0.000	0.000	0.000
111	A	157	GLY	0	0.053	0.015	72.192	0.001	0.001	0.000	0.000	0.000	0.000
112	A	158	ASP	-1	-0.886	-0.926	74.213	-0.023	-0.023	0.000	0.000	0.000	0.000
113	A	159	ASN	0	-0.017	-0.025	77.925	0.000	0.000	0.000	0.000	0.000	0.000
114	A	160	GLY	0	0.022	0.012	75.081	0.000	0.000	0.000	0.000	0.000	0.000
115	A	161	VAL	0	-0.036	0.004	71.676	0.000	0.000	0.000	0.000	0.000	0.000
116	A	162	GLU	-1	-0.864	-0.942	68.844	-0.033	-0.033	0.000	0.000	0.000	0.000
117	A	163	PHE	0	-0.004	0.000	62.255	0.000	0.000	0.000	0.000	0.000	0.000
118	A	164	THR	0	-0.027	-0.027	65.753	-0.001	-0.001	0.000	0.000	0.000	0.000
119	A	165	GLN	0	-0.020	-0.011	61.546	0.000	0.000	0.000	0.000	0.000	0.000
120	A	166	ASP	-1	-0.822	-0.883	57.724	-0.050	-0.050	0.000	0.000	0.000	0.000
121	A	167	ASP	-1	-0.915	-0.949	60.928	-0.043	-0.043	0.000	0.000	0.000	0.000
122	A	168	SER	0	-0.094	-0.066	57.949	0.001	0.001	0.000	0.000	0.000	0.000
123	A	169	VAL	0	0.006	0.003	59.880	0.001	0.001	0.000	0.000	0.000	0.000
124	A	170	LYS	1	0.845	0.913	61.896	0.041	0.041	0.000	0.000	0.000	0.000
125	A	171	LYS	1	0.807	0.920	64.164	0.035	0.035	0.000	0.000	0.000	0.000
126	A	172	TYR	0	-0.043	-0.052	65.087	-0.001	-0.001	0.000	0.000	0.000	0.000
127	A	173	PHE	0	-0.014	0.003	62.428	0.001	0.001	0.000	0.000	0.000	0.000
128	A	174	ALA	0	0.012	-0.008	68.151	0.000	0.000	0.000	0.000	0.000	0.000
129	A	175	SER	0	0.015	-0.013	71.876	0.001	0.001	0.000	0.000	0.000	0.000
130	A	176	SER	0	-0.038	-0.039	73.460	0.001	0.001	0.000	0.000	0.000	0.000
131	A	177	PHE	0	-0.025	-0.001	77.005	0.000	0.000	0.000	0.000	0.000	0.000
132	A	178	GLU	-1	-0.902	-0.931	77.805	-0.018	-0.018	0.000	0.000	0.000	0.000
133	A	179	TRP	0	-0.034	-0.009	72.121	-0.001	-0.001	0.000	0.000	0.000	0.000
134	A	180	CYS	0	-0.083	0.010	71.283	0.001	0.001	0.000	0.000	0.000	0.000
135	A	181	ARG	1	0.843	0.895	67.517	0.024	0.024	0.000	0.000	0.000	0.000
136	A	182	LYS	1	0.799	0.929	63.038	0.033	0.033	0.000	0.000	0.000	0.000
137	A	183	ALA	0	0.053	0.022	61.066	-0.001	-0.001	0.000	0.000	0.000	0.000
138	A	184	GLN	0	0.007	0.014	55.919	-0.001	-0.001	0.000	0.000	0.000	0.000
139	A	185	VAL	0	0.025	0.015	53.791	0.000	0.000	0.000	0.000	0.000	0.000
140	A	186	ILE	0	-0.007	-0.008	49.628	0.000	0.000	0.000	0.000	0.000	0.000
141	A	187	ASP	-1	-0.806	-0.907	46.678	-0.046	-0.046	0.000	0.000	0.000	0.000
142	A	188	LEU	0	0.025	0.000	46.000	-0.003	-0.003	0.000	0.000	0.000	0.000
143	A	189	GLN	0	0.010	-0.010	41.218	-0.002	-0.002	0.000	0.000	0.000	0.000
144	A	190	ALA	0	-0.074	-0.023	42.143	-0.004	-0.004	0.000	0.000	0.000	0.000
145	A	191	GLU	-1	-0.879	-0.916	43.537	-0.057	-0.057	0.000	0.000	0.000	0.000
146	A	192	GLY	0	-0.042	-0.012	40.231	-0.004	-0.004	0.000	0.000	0.000	0.000
147	A	193	TYR	0	-0.024	-0.015	39.768	-0.006	-0.006	0.000	0.000	0.000	0.000
148	A	194	TRP	0	0.012	0.002	35.998	0.003	0.003	0.000	0.000	0.000	0.000
149	A	195	GLU	-1	-0.752	-0.875	39.773	-0.051	-0.051	0.000	0.000	0.000	0.000
150	A	196	GLU	-1	-0.893	-0.941	36.214	-0.073	-0.073	0.000	0.000	0.000	0.000
151	A	197	LEU	0	-0.050	-0.016	39.028	-0.001	-0.001	0.000	0.000	0.000	0.000
152	A	198	LEU	0	0.003	0.000	40.396	0.001	0.001	0.000	0.000	0.000	0.000
153	A	199	ASP	-1	-0.783	-0.870	42.870	-0.050	-0.050	0.000	0.000	0.000	0.000
154	A	200	THR	0	-0.099	-0.042	39.974	0.002	0.002	0.000	0.000	0.000	0.000
155	A	201	THR	0	-0.043	-0.048	40.060	0.000	0.000	0.000	0.000	0.000	0.000
156	A	202	GLN	0	-0.069	-0.016	42.693	0.002	0.002	0.000	0.000	0.000	0.000
157	A	203	PRO	0	-0.003	0.014	43.516	0.000	0.000	0.000	0.000	0.000	0.000
158	A	204	ALA	0	0.057	0.016	45.773	0.003	0.003	0.000	0.000	0.000	0.000
159	A	205	ILE	0	0.003	0.019	48.618	-0.002	-0.002	0.000	0.000	0.000	0.000
160	A	206	VAL	0	-0.029	-0.014	50.815	0.002	0.002	0.000	0.000	0.000	0.000
161	A	207	VAL	0	-0.014	-0.014	53.197	0.000	0.000	0.000	0.000	0.000	0.000
162	A	208	LYS	1	0.827	0.895	55.735	0.050	0.050	0.000	0.000	0.000	0.000
163	A	209	ASP	-1	-0.727	-0.807	58.700	-0.036	-0.036	0.000	0.000	0.000	0.000
164	A	210	TRP	0	0.029	0.022	60.500	0.000	0.000	0.000	0.000	0.000	0.000
165	A	211	TYR	0	0.019	0.004	64.662	0.001	0.001	0.000	0.000	0.000	0.000
166	A	212	SER	0	0.043	0.028	68.263	0.000	0.000	0.000	0.000	0.000	0.000
167	A	213	GLY	0	0.058	0.022	71.650	0.000	0.000	0.000	0.000	0.000	0.000
168	A	214	ARG	1	0.771	0.875	75.109	0.023	0.023	0.000	0.000	0.000	0.000
169	A	215	THR	0	-0.003	-0.004	77.890	0.000	0.000	0.000	0.000	0.000	0.000
170	A	216	ASP	-1	-0.908	-0.951	80.382	-0.023	-0.023	0.000	0.000	0.000	0.000
171	A	217	ALA	0	-0.013	-0.017	80.878	0.001	0.001	0.000	0.000	0.000	0.000
172	A	218	GLY	0	0.009	0.032	80.196	-0.001	-0.001	0.000	0.000	0.000	0.000
173	A	219	SER	0	0.021	0.007	76.045	0.000	0.000	0.000	0.000	0.000	0.000
174	A	220	LEU	0	-0.042	-0.026	75.380	0.000	0.000	0.000	0.000	0.000	0.000
175	A	221	TYR	0	0.020	-0.047	64.826	0.000	0.000	0.000	0.000	0.000	0.000
176	A	222	GLU	-1	-0.865	-0.910	68.907	-0.026	-0.026	0.000	0.000	0.000	0.000
177	A	223	LEU	0	0.019	0.011	61.462	0.000	0.000	0.000	0.000	0.000	0.000
178	A	224	THR	0	-0.030	-0.023	63.167	0.000	0.000	0.000	0.000	0.000	0.000
179	A	225	VAL	0	0.002	0.003	57.283	0.000	0.000	0.000	0.000	0.000	0.000
180	A	226	ARG	1	0.776	0.865	58.394	0.030	0.030	0.000	0.000	0.000	0.000
181	A	227	LEU	0	0.009	0.023	52.360	-0.001	-0.001	0.000	0.000	0.000	0.000
182	A	228	LEU	0	-0.023	-0.013	53.653	0.002	0.002	0.000	0.000	0.000	0.000
183	A	229	SER	0	0.021	-0.023	51.757	-0.002	-0.002	0.000	0.000	0.000	0.000
184	A	230	GLU	-1	-0.881	-0.951	48.076	-0.038	-0.038	0.000	0.000	0.000	0.000
185	A	231	ASN	0	-0.149	-0.086	50.589	0.002	0.002	0.000	0.000	0.000	0.000
186	A	232	GLU	-1	-0.949	-0.975	53.815	-0.030	-0.030	0.000	0.000	0.000	0.000
187	A	233	ASP	-1	-0.848	-0.881	55.722	-0.028	-0.028	0.000	0.000	0.000	0.000
188	A	234	VAL	0	-0.024	-0.013	56.203	-0.002	-0.002	0.000	0.000	0.000	0.000
189	A	235	LEU	0	-0.052	-0.028	52.537	0.001	0.001	0.000	0.000	0.000	0.000
190	A	236	ALA	0	-0.012	-0.006	56.196	0.000	0.000	0.000	0.000	0.000	0.000
191	A	237	GLU	-1	-0.816	-0.902	57.889	-0.030	-0.030	0.000	0.000	0.000	0.000
192	A	238	PHE	0	-0.032	-0.001	60.244	0.000	0.000	0.000	0.000	0.000	0.000
193	A	239	ALA	0	0.037	0.010	61.867	0.000	0.000	0.000	0.000	0.000	0.000
194	A	240	THR	0	-0.029	-0.023	65.366	0.000	0.000	0.000	0.000	0.000	0.000
195	A	241	GLY	0	-0.015	0.005	67.735	0.001	0.001	0.000	0.000	0.000	0.000
196	A	242	GLN	0	-0.067	-0.029	70.706	0.000	0.000	0.000	0.000	0.000	0.000
197	A	243	VAL	0	-0.005	-0.002	70.137	0.000	0.000	0.000	0.000	0.000	0.000
198	A	244	ALA	0	-0.027	-0.013	73.307	0.000	0.000	0.000	0.000	0.000	0.000
199	A	245	VAL	0	-0.006	-0.002	72.882	-0.001	-0.001	0.000	0.000	0.000	0.000
200	A	246	PRO	0	0.024	0.012	73.025	0.001	0.001	0.000	0.000	0.000	0.000
201	A	247	GLU	-1	-0.948	-0.979	76.077	-0.027	-0.027	0.000	0.000	0.000	0.000
202	A	248	ASP	-1	-0.896	-0.925	76.247	-0.029	-0.029	0.000	0.000	0.000	0.000
203	A	249	GLY	0	-0.007	-0.003	75.664	0.000	0.000	0.000	0.000	0.000	0.000
204	A	250	SER	0	-0.089	-0.071	72.281	-0.001	-0.001	0.000	0.000	0.000	0.000
205	A	251	TRP	0	-0.064	-0.036	67.520	0.000	0.000	0.000	0.000	0.000	0.000
206	A	252	MET	0	-0.030	-0.012	68.172	-0.001	-0.001	0.000	0.000	0.000	0.000
207	A	253	GLU	-1	-0.833	-0.901	59.887	-0.046	-0.046	0.000	0.000	0.000	0.000
208	A	254	ILE	0	-0.061	-0.025	63.243	0.000	0.000	0.000	0.000	0.000	0.000
209	A	255	SER	0	0.021	-0.006	58.204	-0.002	-0.002	0.000	0.000	0.000	0.000
210	A	256	HIS	0	-0.065	-0.020	57.549	0.001	0.001	0.000	0.000	0.000	0.000
211	A	257	THR	0	0.004	0.000	52.637	-0.001	-0.001	0.000	0.000	0.000	0.000
212	A	258	PHE	0	0.000	0.012	53.106	0.001	0.001	0.000	0.000	0.000	0.000
213	A	259	ILE	0	0.019	-0.012	50.068	-0.003	-0.003	0.000	0.000	0.000	0.000
214	A	260	ASP	-1	-0.932	-0.961	50.234	-0.054	-0.054	0.000	0.000	0.000	0.000
215	A	261	TYR	0	-0.051	-0.036	47.775	0.003	0.003	0.000	0.000	0.000	0.000
216	A	262	GLY	0	-0.023	0.004	50.448	0.002	0.002	0.000	0.000	0.000	0.000
217	A	263	PRO	0	-0.038	-0.029	46.842	-0.001	-0.001	0.000	0.000	0.000	0.000
218	A	264	GLY	0	0.015	-0.008	47.291	0.003	0.003	0.000	0.000	0.000	0.000
219	A	265	VAL	0	-0.045	-0.017	48.778	0.002	0.002	0.000	0.000	0.000	0.000
220	A	266	ARG	1	0.757	0.832	44.089	0.047	0.047	0.000	0.000	0.000	0.000
221	A	267	PHE	0	0.022	0.018	48.755	-0.001	-0.001	0.000	0.000	0.000	0.000
222	A	268	VAL	0	-0.011	0.004	51.134	0.000	0.000	0.000	0.000	0.000	0.000
223	A	269	ARG	1	0.764	0.870	53.691	0.030	0.030	0.000	0.000	0.000	0.000
224	A	270	PHE	0	0.003	0.004	57.194	0.000	0.000	0.000	0.000	0.000	0.000
225	A	271	GLU	-1	-0.794	-0.891	58.935	-0.028	-0.028	0.000	0.000	0.000	0.000
226	A	272	HIS	0	-0.001	-0.010	62.636	0.000	0.000	0.000	0.000	0.000	0.000
227	A	273	GLY	0	0.048	0.002	65.448	0.001	0.001	0.000	0.000	0.000	0.000
228	A	274	GLY	0	-0.020	-0.009	68.993	-0.001	-0.001	0.000	0.000	0.000	0.000
229	A	275	GLN	0	0.054	0.023	72.126	0.001	0.001	0.000	0.000	0.000	0.000
230	A	276	ASP	-1	-0.752	-0.876	75.836	-0.022	-0.022	0.000	0.000	0.000	0.000
231	A	277	SER	0	-0.046	-0.036	79.022	0.000	0.000	0.000	0.000	0.000	0.000
232	A	278	VAL	0	-0.099	-0.055	81.568	0.000	0.000	0.000	0.000	0.000	0.000
233	A	279	TYR	0	-0.114	-0.059	82.910	0.001	0.001	0.000	0.000	0.000	0.000
234	A	280	TRP	0	-0.082	-0.034	83.191	0.001	0.001	0.000	0.000	0.000	0.000
235	A	281	LYS	1	0.800	0.882	82.278	0.018	0.018	0.000	0.000	0.000	0.000
236	A	282	GLY	0	0.005	0.009	80.295	0.000	0.000	0.000	0.000	0.000	0.000
237	A	283	TRP	0	-0.038	-0.027	75.005	0.000	0.000	0.000	0.000	0.000	0.000
238	A	284	PHE	0	-0.011	-0.012	77.153	-0.001	-0.001	0.000	0.000	0.000	0.000
239	A	285	GLY	0	0.011	0.016	76.007	0.000	0.000	0.000	0.000	0.000	0.000
240	A	286	ALA	0	-0.039	0.001	71.960	0.000	0.000	0.000	0.000	0.000	0.000
241	A	287	ARG	1	0.833	0.938	70.405	0.027	0.027	0.000	0.000	0.000	0.000
242	A	288	VAL	0	0.011	0.004	65.625	-0.001	-0.001	0.000	0.000	0.000	0.000
243	A	289	THR	0	-0.012	-0.037	63.702	0.000	0.000	0.000	0.000	0.000	0.000
244	A	290	ASN	0	0.007	0.005	58.582	-0.001	-0.001	0.000	0.000	0.000	0.000
245	A	291	SER	0	-0.009	-0.009	59.307	-0.001	-0.001	0.000	0.000	0.000	0.000
246	A	292	SER	0	-0.050	-0.044	54.283	-0.002	-0.002	0.000	0.000	0.000	0.000
247	A	293	VAL	0	0.017	0.016	51.629	0.001	0.001	0.000	0.000	0.000	0.000
248	A	294	TRP	0	-0.023	-0.017	48.613	-0.001	-0.001	0.000	0.000	0.000	0.000
249	A	295	VAL	0	0.012	0.016	44.812	0.001	0.001	0.000	0.000	0.000	0.000
250	A	296	GLU	-1	-0.790	-0.859	46.086	-0.071	-0.071	0.000	0.000	0.000	0.000
251	A	297	PRO	0	-0.045	-0.017	41.925	0.000	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:47:ALA)